N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 791036
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H26N6O2/c1-4-6-11-16-23-25(19(27)24(16)5-2)12-17(26)20-13(3)18-21-14-9-7-8-10-15(14)22-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: ZXFFOHUYZBQVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.391935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2717476
• LogD (pH = 7.4): 2.3797307
• Log P: 2.3813536
• 摩尔折射率: 101.684 cm^3
• 极化性: 40.292595 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 8